WebMO Job Summary

123011: C15H12O2 C1 keto-enol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C15H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -729.495859405 Hartree
ZPE 0.229026 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -729.253274 Hartree
Enthalpy -729.252330 Hartree
Free Energy -729.309625 Hartree
Cv 53.261 cal/mol-K
Entropy 120.588 cal/mol-K
Dipole Moment 3.3499 Debye
Server class (123795)
CPU time 31293.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -729.495676321  
1 -729.495707198  
2 -729.495622850  
3 -729.495760618  
4 -729.495783905  
5 -729.495842934  
6 -729.495833030  
7 -729.495856795  
8 -729.495857111  
9 -729.495859114  
10 -729.495859190  
11 -729.495859268  
12 -729.495859368  
13 -729.495859405  
14 -729.495859405  
15 -729.495859405  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.33467 0.04451979909
b 0.20083 0.00669896772
c 0.17546 0.00585271561

Partial Charges

Atom Symbol Charge
1 C -0.259555  
2 C 0.239914  
3 C 0.965134  
4 C 0.222017  
5 C -0.223415  
6 C -0.047303  
7 C -0.350780  
8 C -0.678673  
9 H 0.089220  
10 H 0.087848  
11 H 0.090550  
12 H 0.090325  
13 H 0.117834  
14 O -0.546194  
15 H 0.443101  
16 C -0.061704  
17 O -0.582699  
18 C 0.907945  
19 C -0.700229  
20 C -0.380581  
21 C -0.048171  
22 C -0.205376  
23 C 0.283147  
24 H 0.121734  
25 H 0.089382  
26 H 0.089691  
27 H 0.086320  
28 H 0.085586  
29 H 0.074932  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 19.6565 0.0820
2 A 25.6464 0.7106
3 A 71.9802 0.3301
4 A 82.8642 0.4074
5 A 96.0679 0.3999
6 A 176.5001 0.8353
7 A 203.5949 0.4568
8 A 223.5613 1.0037
9 A 237.4604 0.5157
10 A 338.7103 3.8845
11 A 364.8898 3.2978
12 A 411.3067 0.0732
13 A 411.8673 0.3938
14 A 437.0564 0.6616
15 A 459.4360 9.5600
16 A 496.8921 8.4042
17 A 505.8796 11.1224
18 A 621.8767 37.2056
19 A 635.1173 0.2623
20 A 635.9070 9.7268
21 A 681.6941 0.4921
22 A 698.2440 12.4533
23 A 699.2368 55.2340
24 A 702.2989 0.8749
25 A 720.1226 13.2230
26 A 766.8304 110.4173
27 A 801.7298 6.7893
28 A 806.6868 4.1405
29 A 833.0469 1.0248
30 A 853.6281 0.4506
31 A 856.4798 0.3198
32 A 935.6487 0.4473
33 A 945.5704 0.6041
34 A 947.8128 1.8773
35 A 986.0248 0.4194
36 A 988.0092 0.4892
37 A 1005.1635 0.4525
38 A 1007.7945 0.4576
39 A 1019.4346 2.7042
40 A 1020.1353 3.0160
41 A 1035.3310 68.2438
42 A 1044.3872 20.1998
43 A 1049.3265 9.9616
44 A 1077.4024 55.8976
45 A 1099.0260 13.8647
46 A 1108.5548 14.8161
47 A 1126.5042 5.4184
48 A 1184.8826 2.6624
49 A 1186.4010 0.6544
50 A 1205.5262 19.8738
51 A 1209.1731 15.1181
52 A 1242.1562 147.5356
53 A 1303.3668 108.2985
54 A 1321.1203 48.6536
55 A 1330.2226 46.1966
56 A 1347.3365 161.1624
57 A 1356.8985 12.2647
58 A 1367.0349 87.1656
59 A 1458.0335 166.8578
60 A 1483.5130 12.6214
61 A 1495.2957 237.2684
62 A 1530.0700 37.1429
63 A 1532.3216 15.1320
64 A 1596.2780 133.3828
65 A 1614.1662 106.2334
66 A 1632.0771 38.9741
67 A 1639.3935 47.6077
68 A 1640.7135 5.0642
69 A 1655.2896 752.3865
70 A 2832.9416 495.1513
71 A 3162.8689 0.3253
72 A 3164.6775 0.4489
73 A 3173.0637 9.0774
74 A 3174.5409 7.1669
75 A 3183.4641 20.8060
76 A 3184.7777 23.1346
77 A 3193.6690 15.3908
78 A 3194.4793 0.2651
79 A 3202.3145 5.8252
80 A 3208.0500 3.1661
81 A 3252.3610 1.7434
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.